[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone

C20H21ClN2O3 — CID 2185606

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1
InChIInChI=1S/C20H21ClN2O3/c1-14-2-4-16(17(21)10-14)20(24)23-8-6-22(7-9-23)12-15-3-5-18-19(11-15)26-13-25-18/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyODRKBIYYYWFXHR-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.34
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone (PubChem CID 2185606) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone
PubChem CID2185606
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1
InChIInChI=1S/C20H21ClN2O3/c1-14-2-4-16(17(21)10-14)20(24)23-8-6-22(7-9-23)12-15-3-5-18-19(11-15)26-13-25-18/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyODRKBIYYYWFXHR-UHFFFAOYSA-N
XLogP3.34
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone (CID 2185606) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone?
The InChIKey is ODRKBIYYYWFXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-14-2-4-16(17(21)10-14)20(24)23-8-6-22(7-9-23)12-15-3-5-18-19(11-15)26-13-25-18/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone has a molecular weight of 372.85 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloro-4-methylphenyl)methanone is sourced from PubChem (CID 2185606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).